Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(O)c(Cl)c4)nc23)CC1
InChiKey
XWOVHMVPPRYGKF-UHFFFAOYSA-N
Route Content Hash
b2ebbf1203bc50d0f449005e7db57c77901ac5b1c03693738aa934a039ca4639
Route Signature
42d8a0f1ca3d5bd2550ad9431dbec2017dd8df8edb15c9a94b2d095e49c41419
Synthesis route with 7 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsyc00hoxvddey2946r6",
"signature": "42d8a0f1ca3d5bd2550ad9431dbec2017dd8df8edb15c9a94b2d095e49c41419",
"contentHash": "b2ebbf1203bc50d0f449005e7db57c77901ac5b1c03693738aa934a039ca4639",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzsyb00hnxvddo173xv0a",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-042/190",
"moleculeId": "uawz51x13dkkimaxizcdh7ob",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
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"inchikey": "XWOVHMVPPRYGKF-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(O)c(Cl)c4)nc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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{
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}